[gmx-users] installation gromacs 3.3
spoel at xray.bmc.uu.se
Sat Nov 5 10:04:04 CET 2005
On Sat, 2005-11-05 at 11:00 +0200, Vincent Ballenegger wrote:
> > > I'm trying to upgrade to gromacs 3.3, but have a little problem with the
> > > installation of the new version.
> > > I did the following (on a Linux SuSE 9.2 machine with a Pentium IV
> > > processor) 1) make uninstall (to uninstall gromacs 3.2.1)
> > I would not expect 'make uninstall' for gromacs 3.3 to be able to
> > uninstall any arbitrary previous version of gromacs... for a start it
> > won't know where you put it. In particular, 'make links' was needed in
> > gromacs 3.2.1 to get the symlinks you describe made & I expect the links
> > you describe are left over from then... check the file modification
> > times. By default gromacs 3.3 will put itself in /usr/bin - I suspect
> > the executables you describe are still 3.2.1...
> I should have mentionned that I did 'make uninstall' using the installation
> script of gromacs 3.2.1. This command did correctly remove gromacs 3.2.1,
> except for the symlinks in /usr/local/bin which date from mai 2005 and are
> hence from a previous version of gromacs (3.1.2 or perhaps 3.1.4).
> The executables in /usr/local/gromacs/bin are from version 3.3 (running
> './configure --help' in gromacs 3.3 informs us it will install the
> executables by default there. I guess I simply have to add the
> directory /usr/local/gromacs/bin to my PATH and everything will be fine, but
> it's strange that the installation script did not do it for me.
You have to add
source /usr/local/gromacs/bin/GMXRC to your .cshrc file.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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